2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid

C10H18N2O3S — CID 103064081

IUPAC2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NC1CCSC1
InChIInChI=1S/C10H18N2O3S/c1-3-8(9(13)14)12(2)10(15)11-7-4-5-16-6-7/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyIRJKLYOXCCQBSK-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.00
Rot. Bonds4

About 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid

2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid (PubChem CID 103064081) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid
PubChem CID103064081
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NC1CCSC1
InChIInChI=1S/C10H18N2O3S/c1-3-8(9(13)14)12(2)10(15)11-7-4-5-16-6-7/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyIRJKLYOXCCQBSK-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(thiolan-3-ylcarbamoyl)amino]propanoic acid
CID 103064184
1,1-diethyl-3-(thiolan-3-yl)urea
CID 103698014
2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid
CID 114123994
2-[(3-methoxycyclopentyl)carbamoyl-methylamino]butanoic acid
CID 114118242
(2R)-2-[cyclopropyl(thian-4-yl)amino]butanoic acid
CID 129495494
2-methyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 103064032
2-cyclopropyl-N-(thiolan-3-yl)propanamide
CID 127000268
3-amino-N-(thiolan-3-yl)butanamide
CID 103811759
2-[methyl-[(2-methylcyclopentyl)methylcarbamoyl]amino]butanoic acid
CID 107419829
2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid
CID 106110602
1-butan-2-yl-3-cyclopentyl-1-methylurea
CID 115584177
3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
CID 103063031

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid?
The IUPAC name of 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid (CID 103064081) is 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)NC1CCSC1.
What is the InChIKey of 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid?
The InChIKey is IRJKLYOXCCQBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-3-8(9(13)14)12(2)10(15)11-7-4-5-16-6-7/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid?
2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-ylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 103064081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).